(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C22H27N5O — CID 86687035

IUPAC(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12
InChIInChI=1S/C22H27N5O/c1-22(12-5-13-26(22)2)21-25-24-20-11-8-15(14-27(20)21)28-19-10-9-18(23)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13,23H2,1-2H3/t18-,19+,22-/m0/s1
InChIKeyRWWXYIIQGNSYIB-JQVVWYNYSA-N
MW377.49 g/mol
LogP3.58
Rot. Bonds3

About (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 86687035) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID86687035
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12
InChIInChI=1S/C22H27N5O/c1-22(12-5-13-26(22)2)21-25-24-20-11-8-15(14-27(20)21)28-19-10-9-18(23)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13,23H2,1-2H3/t18-,19+,22-/m0/s1
InChIKeyRWWXYIIQGNSYIB-JQVVWYNYSA-N
XLogP3.58
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 86687035) is (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is CN1CCC[C@@]1(C)c1nnc2ccc(O[C@@H]3CC[C@H](N)c4ccccc43)cn12.
What is the InChIKey of (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is RWWXYIIQGNSYIB-JQVVWYNYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-22(12-5-13-26(22)2)21-25-24-20-11-8-15(14-27(20)21)28-19-10-9-18(23)16-6-3-4-7-17(16)19/h3-4,6-8,11,14,18-19H,5,9-10,12-13,23H2,1-2H3/t18-,19+,22-/m0/s1.
What are the key properties of (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 377.49 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-[[3-[(2S)-1,2-dimethylpyrrolidin-2-yl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 86687035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).